Basic Information
Formula
B2CN
MP-ID
mp-1008526
Elements
3
Sites
4
Density
3.1129
g/cm³
Volume
25.41
ų
Cell a
2.5705
Å
Cell b
2.5705
Å
Cell c
4.4410
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.99 | 4.4410 | 10.4 | (0,0,0,1) |
| 40.52 | 2.2262 | 100.0 | (1,0,-1,0) |
| 40.63 | 2.2205 | 49.9 | (0,0,0,2) |
| 45.58 | 1.9901 | 58.6 | (1,0,-1,1) |
| 45.58 | 1.9901 | 29.3 | (1,-1,0,1) |
| 58.73 | 1.5721 | 17.7 | (1,0,-1,2) |
| 73.71 | 1.2853 | 14.1 | (1,1,-2,0) |
| 73.71 | 1.2853 | 28.2 | (2,-1,-1,0) |
| 77.42 | 1.2327 | 51.9 | (1,0,-1,3) |
| 87.67 | 1.1131 | 4.6 | (2,0,-2,0) |
| 87.67 | 1.1131 | 2.3 | (2,-2,0,0) |
| 87.74 | 1.1124 | 6.6 | (1,1,-2,2) |
| 87.74 | 1.1124 | 13.2 | (2,-1,-1,2) |
Energy Properties
Formation Energy/atom
-0.39789
eV/atom
Energy/atom
-8.84006
eV/atom
Energy above Hull
0.3494
eV/atom
Uncorrected Energy
-8.0534
eV/atom
Volume/atom
6.35
ų
c/a Ratio
1.7276
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
KVRH
322.966
GPa
GVRH
226.252
GPa
Young's Modulus E
550.262
GPa
Poisson Ratio ν
0.216
Pugh Ratio K/G
1.427
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.064
Lame λ
172.131
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
1.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4782
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.477%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4154
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.792
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008526
Reference Citation
The crystal structure and related material properties of B2CN were obtained from the Materials Project database (MP-ID: mp-1008526, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_B2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.57053782
_cell_length_b 2.57053782
_cell_length_c 4.44096000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999533
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2CN
_chemical_formula_sum 'B2 C1 N1'
_cell_volume 25.41297499
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.17051200 1.0
B B1 1 0.33333300 0.66666700 0.64173700 1.0
C C2 1 0.33333300 0.66666700 0.00379000 1.0
N N3 1 0.00000000 0.00000000 0.51296100 1.0
